CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188088 (2530028)

Formula C₂₅H₂₀FN₅O

MW 425.47

InChIKey BHDOZTXIOMQUSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.2408

PSA 65.6

MR 122.231

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.47409

PM7_Total_Energy_ev -5029.74128

PM7_Electronic_Energy_ev -43248.7297

PM7_Dipole_Debye 4.73736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 409.06

PM7_COSMO_Volue_cubic_ang 497.63

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.1705957555612376

OPENEYE_Name 6-(4-fluorophenyl)-2-[2-[3-(1-methylpyrazol-4-yl)-6-quinolyl]ethyl]pyridazin-3-one

SMILES c1cc(ccc1c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C)F

Canonical_SMILES Fc1ccc(cc1)c1ccc(=O)n(n1)CCc1ccc2c(c1)cc(cn2)c1cnn(c1)C

InChI 1/C25H20FN5O/c1-30-16-21(15-28-30)20-13-19-12-17(2-7-23(19)27-14-20)10-11-31-25(32)9-8-24(29-31)18-3-5-22(26)6-4-18/h2-9,12-16H,10-11H2,1H3

InChI_3D 1S/C25H20FN5O/c1-30-16-21(15-28-30)20-13-19-12-17(2-7-23(19)27-14-20)10-11-31-25(32)9-8-24(29-31)18-3-5-22(26)6-4-18/h2-9,12-16H,10-11H2,1H3

AuxInfo 1/0/N:23,3,1,2,5,6,4,19,20,24,25,8,7,9,10,11,16,15,12,13,14,18,17,21,22,32,26,27,28,29,30,31/E:(3,4)(5,6)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;;d7s8;s7d9;s10d11s13;s1d2;s3d8;s4s12;s5d6;;d19;s15s19;s20;;s16;s24;s9d17;d10;d21;s11s23s27;s22s25s28;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s23;s24;s24;s25;s25;/rC:-2.6023,-4.51,0;-4.3373,-4.5102,0;0,1.0089,0;.8707,1.5185,0;-2.6022,-5.5152,0;-4.3372,-5.5154,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;5.26,-.1118,0;4.4441,-1.5086,0;1.7371,0,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4698,-4.0126,0;;1.7414,1.0089,0;-3.4697,-6.023,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;5.8239,-2.6393,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;5.9287,-.8558,0;-2.6002,-2.5088,0;5.4224,-1.7234,0;-2.5959,-1.5038,0;-3.4742,-.0077,0;-3.4696,-7.023,0;-2.1697,-4.2593,0;-4.77,-4.2596,0;-.4338,1.2576,0;.8707,2.0185,0;-2.1684,-5.7639,0;-4.7709,-5.7641,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9191,1.2491,0;5.3658,.3769,0;4.0707,-1.8411,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;6.2818,-2.4385,0;5.366,-2.84,0;6.0247,-3.0972,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;

Duplicates CHEMBL5188088

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188088.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188088.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188088.sdf

Formula	C₂₅H₂₀FN₅O
MW	425.47
InChIKey	BHDOZTXIOMQUSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.2408
PSA	65.6
MR	122.231
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.47409
PM7_Total_Energy_ev	-5029.74128
PM7_Electronic_Energy_ev	-43248.7297
PM7_Dipole_Debye	4.73736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	409.06
PM7_COSMO_Volue_cubic_ang	497.63
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.1705957555612376
OPENEYE_Name	6-(4-fluorophenyl)-2-[2-[3-(1-methylpyrazol-4-yl)-6-quinolyl]ethyl]pyridazin-3-one
SMILES	c1cc(ccc1c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C)F
Canonical_SMILES	Fc1ccc(cc1)c1ccc(=O)n(n1)CCc1ccc2c(c1)cc(cn2)c1cnn(c1)C
InChI	1/C25H20FN5O/c1-30-16-21(15-28-30)20-13-19-12-17(2-7-23(19)27-14-20)10-11-31-25(32)9-8-24(29-31)18-3-5-22(26)6-4-18/h2-9,12-16H,10-11H2,1H3
InChI_3D	1S/C25H20FN5O/c1-30-16-21(15-28-30)20-13-19-12-17(2-7-23(19)27-14-20)10-11-31-25(32)9-8-24(29-31)18-3-5-22(26)6-4-18/h2-9,12-16H,10-11H2,1H3
AuxInfo	1/0/N:23,3,1,2,5,6,4,19,20,24,25,8,7,9,10,11,16,15,12,13,14,18,17,21,22,32,26,27,28,29,30,31/E:(3,4)(5,6)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;;d7s8;s7d9;s10d11s13;s1d2;s3d8;s4s12;s5d6;;d19;s15s19;s20;;s16;s24;s9d17;d10;d21;s11s23s27;s22s25s28;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s23;s24;s24;s25;s25;/rC:-2.6023,-4.51,0;-4.3373,-4.5102,0;0,1.0089,0;.8707,1.5185,0;-2.6022,-5.5152,0;-4.3372,-5.5154,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;5.26,-.1118,0;4.4441,-1.5086,0;1.7371,0,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4698,-4.0126,0;;1.7414,1.0089,0;-3.4697,-6.023,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;5.8239,-2.6393,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;5.9287,-.8558,0;-2.6002,-2.5088,0;5.4224,-1.7234,0;-2.5959,-1.5038,0;-3.4742,-.0077,0;-3.4696,-7.023,0;-2.1697,-4.2593,0;-4.77,-4.2596,0;-.4338,1.2576,0;.8707,2.0185,0;-2.1684,-5.7639,0;-4.7709,-5.7641,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9191,1.2491,0;5.3658,.3769,0;4.0707,-1.8411,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;6.2818,-2.4385,0;5.366,-2.84,0;6.0247,-3.0972,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;
Duplicates	CHEMBL5188088
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188088.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188088.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188088.sdf